4-(METHYLTHIO)-2-OXOBUTANOIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-(METHYLTHIO)-2-OXOBUTANOIC ACID |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 583-92-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 473 |
| IUPAC Name | 4-methylsulfanyl-2-oxobutanoic acid |
| InChI | InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8) |
| InChI Key | SXFSQZDSUWACKX-UHFFFAOYSA-N |
| Canonical SMILES | CSCCC(=O)C(=O)O |
| Molecular Formula | C5H8O3S |
| Wikipedia | 4-(methylthio)-2-oxobutanoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.176 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 121.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A C A A A C A S E w A C C C A A A A g g I A I C Q C A I A A A A A A B A A A A F A A A A A A B A g A A A A Q A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 79.7 |
| Monoisotopic Mass | 148.019 |
| Exact Mass | 148.019 |
| XLogP3 | None |
| XLogP3-AA | 0.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9568 |
| Human Intestinal Absorption | HIA+ | 0.9831 |
| Caco-2 Permeability | Caco2+ | 0.5318 |
| P-glycoprotein Substrate | Non-substrate | 0.6380 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9155 |
| Non-inhibitor | 0.9488 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8667 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8684 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7818 |
| CYP450 2D6 Substrate | Non-substrate | 0.8647 |
| CYP450 3A4 Substrate | Non-substrate | 0.6270 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8051 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9043 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9586 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9282 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9821 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9923 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9648 |
| Non-inhibitor | 0.9455 | |
| AMES Toxicity | Non AMES toxic | 0.8958 |
| Carcinogens | Non-carcinogens | 0.8137 |
| Fish Toxicity | Low FHMT | 0.5790 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8845 |
| Honey Bee Toxicity | High HBT | 0.6503 |
| Biodegradation | Ready biodegradable | 0.8162 |
| Acute Oral Toxicity | III | 0.8381 |
| Carcinogenicity (Three-class) | Non-required | 0.7412 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5765 | LogS |
| Caco-2 Permeability | 0.9988 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9940 | LD50, mol/kg |
| Fish Toxicity | 2.4772 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6974 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thia fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Short-chain keto acid - Thia fatty acid - Alpha-keto acid - Keto acid - Alpha-hydroxy ketone - Ketone - Carboxylic acid derivative - Carboxylic acid - Dialkylthioether - Monocarboxylic acid or derivatives - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. |
From ClassyFire